Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron
F. Körmann, A. Dick, B. Grabowski, T. Hickel, J. Neugebauer.
Physical Review B, 85, 125104, (2012)
A density-functional theory (DFT) based scheme to calculate effective forces for magnetic materials at finite temperatures is proposed. The approach is based on a coarse graining procedure in the magnetic configuration space. As application we calculate phonon spectra of paramagnetic bcc and fcc iron and show good agreement with experimental data.
Keyword(s): phase-diagram; gamma-fe